6PU8
Room temperature X-ray structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate of keto-darunavir
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 293 |
Detector technology | IMAGE PLATE |
Collection date | 2016-11-21 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5406 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 59.631, 87.438, 46.429 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.800 |
Rwork | 0.186 |
R-free | 0.24100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5e5j |
RMSD bond length | 0.009 |
RMSD bond angle | 0.027 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.000 | 1.860 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.037 | 0.481 |
Number of reflections | 22743 | 2253 |
<I/σ(I)> | 29.4 | 2.2 |
Completeness [%] | 98.0 | 99 |
Redundancy | 3.9 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 0.1 M MES, 1.0 M NaCl, pH 6.0 |